Gromacs stop running (or runnin without any output) after 12-18 hours

User discussions
1

GROMACS version: 2019.6, 2020.2
GROMACS modification: No

Hi, everyone.
After some time (6-18 hours) simulation just stop running, there is no output in log file (after that time) and steps stop counting (-v options). But it seems gmx mdrun is still working, at least ps -a shows that it still running. If I restart the job all works fine again. What could be the possible cause of this problem? I disable all possible suspend and hibernate in linux (didnt help) an reinstall the system (didnt help).
The problem is not related to a specific simulation because it happened with different simulation too (and with different force field). And on other computers all works fine. I have no idea what is going on, so any suggestion would be appreciated

31GB RAM
RTX 2080
4 TB hard (3,5 free)

2

Turns out to be my video card is just broken. After some hours it hits a spike of 100% usage and stop working properly (the similar problem is discussed here https://www.nvidia.com/en-us/geforce/forums/geforce-graphics-cards/5/284143/gpu-usage-100-frames-low-until-restarting-pc/ ). So the problem isn’t GROMACS related, but i think it’s better to answer my own question than delete the topic. In case if someone encountered something similar.

3

Hi dogge,

Thanks, very appreciated that you let us know!